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Mauritiamine

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 134ecf50-fe79-4e3d-aee3-2759cdfc4fb4
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
IUPAC Name N-[(E)-3-[2-amino-5-[2-amino-4-[(E)-3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]prop-1-enyl]-5-oxo-1H-imidazol-4-yl]-1H-imidazol-4-yl]prop-2-enyl]-4,5-dibromo-1H-pyrrole-2-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C22H20Br4N10O3/c23-9-7-12(31-15(9)25)17(37)29-5-1-3-11-14(34-20(27)33-11)22(19(39)35-21(28)36-22)4-2-6-30-18(38)13-8-10(24)16(26)32-13/h1-4,7-8,31-32H,5-6H2,(H,29,37)(H,30,38)(H3,27,33,34)(H3,28,35,36,39)/b3-1+,4-2+
InChI Key AACKLUYHFHIQSO-ZPUQHVIOSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C22H20Br4N10O3
Molecular Weight 792.10 g/mol
Exact Mass 791.84124 g/mol
Topological Polar Surface Area (TPSA) 212.00 Ų
XlogP 2.60
Atomic LogP (AlogP) 2.77
H-Bond Acceptor 7
H-Bond Donor 8
Rotatable Bonds 9

Synonyms

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N-((E)-3-(2-amino-5-((4S)-2-amino-4-((E)-3-((4,5-dibromo-1H-pyrrole-2-carbonyl)amino)prop-1-enyl)-5-oxo-1H-imidazol-4-yl)-1H-imidazol-4-yl)prop-2-enyl)-4,5-dibromo-1H-pyrrole-2-carboxamide
N-((E)-3-(2-amino-5-(2-amino-4-((E)-3-((4,5-dibromo-1H-pyrrole-2-carbonyl)amino)prop-1-enyl)-5-oxo-1H-imidazol-4-yl)-1H-imidazol-4-yl)prop-2-enyl)-4,5-dibromo-1H-pyrrole-2-carboxamide
N-[(E)-3-[2-amino-5-[(4S)-2-amino-4-[(E)-3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]prop-1-enyl]-5-oxo-1H-imidazol-4-yl]-1H-imidazol-4-yl]prop-2-enyl]-4,5-dibromo-1H-pyrrole-2-carboxamide
N-[(E)-3-[2-amino-5-[2-amino-4-[(E)-3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]prop-1-enyl]-5-oxo-1H-imidazol-4-yl]-1H-imidazol-4-yl]prop-2-enyl]-4,5-dibromo-1H-pyrrole-2-carboxamide
RefChem:155991
CHEMBL462939

2D Structure

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2D Structure of Mauritiamine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8763 87.63%
Caco-2 - 0.8866 88.66%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.5042 50.42%
OATP2B1 inhibitior - 0.5713 57.13%
OATP1B1 inhibitior + 0.8899 88.99%
OATP1B3 inhibitior + 0.9403 94.03%
MATE1 inhibitior - 0.7409 74.09%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8019 80.19%
P-glycoprotein inhibitior + 0.7161 71.61%
P-glycoprotein substrate + 0.5596 55.96%
CYP3A4 substrate + 0.5978 59.78%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8686 86.86%
CYP3A4 inhibition - 0.6645 66.45%
CYP2C9 inhibition - 0.7542 75.42%
CYP2C19 inhibition - 0.6668 66.68%
CYP2D6 inhibition - 0.8458 84.58%
CYP1A2 inhibition - 0.6402 64.02%
CYP2C8 inhibition - 0.6030 60.30%
CYP inhibitory promiscuity - 0.8946 89.46%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7004 70.04%
Carcinogenicity (trinary) Non-required 0.5144 51.44%
Eye corrosion - 0.9804 98.04%
Eye irritation - 0.9395 93.95%
Skin irritation - 0.7634 76.34%
Skin corrosion - 0.9250 92.50%
Ames mutagenesis + 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5104 51.04%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.5676 56.76%
skin sensitisation - 0.8254 82.54%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.5894 58.94%
Acute Oral Toxicity (c) III 0.6024 60.24%
Estrogen receptor binding + 0.6706 67.06%
Androgen receptor binding + 0.5994 59.94%
Thyroid receptor binding + 0.6806 68.06%
Glucocorticoid receptor binding + 0.6606 66.06%
Aromatase binding + 0.6507 65.07%
PPAR gamma + 0.7065 70.65%
Honey bee toxicity - 0.8098 80.98%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.7773 77.73%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL4040 P28482 MAP kinase ERK2 99.62% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.96% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.14% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 94.95% 94.75%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.98% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 92.12% 90.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.59% 96.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 88.38% 89.34%
CHEMBL1829 O15379 Histone deacetylase 3 88.10% 95.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.29% 99.23%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 86.74% 89.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.65% 95.56%
CHEMBL325 Q13547 Histone deacetylase 1 86.15% 95.92%
CHEMBL4208 P20618 Proteasome component C5 85.30% 90.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.14% 96.38%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.37% 90.71%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.24% 91.07%
CHEMBL3401 O75469 Pregnane X receptor 81.39% 94.73%
CHEMBL5408 Q9UHD2 Serine/threonine-protein kinase TBK1 80.14% 90.48%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 10819091
LOTUS LTS0111181
wikiData Q104907822